Project name: 91db9e52bbc566b

Chain sequence(s)	A: SVSGSPGQSITISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIYDVSNRPSGVSNRFSGSKSGNTASLTISGLQAEDEADYYCSSYTSSSLWVF
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/91db9e52bbc566b/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -2.9484
• Maximal score value: 2.8078
• Average score: -0.604
• Total score value: -56.171

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	0.0042
2	V	A	0.6808
3	S	A	-0.3265
4	G	A	-0.9261
5	S	A	-1.0220
6	P	A	-1.4122
7	G	A	-1.4424
8	Q	A	-1.8096
9	S	A	-1.1388
10	I	A	-0.2017
11	T	A	0.1139
12	I	A	0.3871
13	S	A	-0.0514
14	C	A	-0.1016
15	T	A	-0.5219
16	G	A	-0.5707
17	T	A	-0.7442
18	S	A	-0.8152
19	S	A	-0.6631
20	D	A	-0.2485
21	V	A	0.0000
22	G	A	-1.0677
23	G	A	-0.7203
24	Y	A	-0.4199
25	N	A	-1.2248
26	Y	A	-0.1367
27	V	A	0.0000
28	S	A	0.0530
29	W	A	0.0000
30	Y	A	0.0183
31	Q	A	0.0000
32	Q	A	-1.9674
33	H	A	-2.3180
34	P	A	-1.6444
35	G	A	-1.5081
36	K	A	-2.3625
37	A	A	-1.4324
38	P	A	-1.5052
39	K	A	-1.6002
40	L	A	-0.2498
41	M	A	0.0000
42	I	A	0.0000
43	Y	A	-0.8597
44	D	A	-1.9235
45	V	A	-1.2478
46	S	A	-1.4496
47	N	A	-1.9521
48	R	A	-1.6349
49	P	A	-0.6822
50	S	A	-0.7433
51	G	A	-0.8508
52	V	A	0.0000
53	S	A	-1.1024
54	N	A	-1.7245
55	R	A	-1.2393
56	F	A	0.0000
57	S	A	-0.9078
58	G	A	0.0000
59	S	A	-0.9918
60	K	A	-1.2378
61	S	A	-0.8890
62	G	A	-1.1227
63	N	A	-1.2429
64	T	A	-0.8410
65	A	A	0.0000
66	S	A	-0.2852
67	L	A	0.0000
68	T	A	-0.2039
69	I	A	0.0000
70	S	A	-1.0990
71	G	A	-1.2577
72	L	A	-1.6196
73	Q	A	-1.9782
74	A	A	-1.7530
75	E	A	-2.6068
76	D	A	0.0000
77	E	A	-2.9484
78	A	A	-2.1150
79	D	A	-2.0291
80	Y	A	-0.7959
81	Y	A	0.4923
82	C	A	1.1106
83	S	A	0.0000
84	S	A	0.0000
85	Y	A	1.2175
86	T	A	0.6537
87	S	A	0.0134
88	S	A	0.2267
89	S	A	0.6488
90	L	A	2.1316
91	W	A	2.3674
92	V	A	2.3901
93	F	A	2.8078

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3797	5.4584
4.5	-0.4304	5.4584
5.0	-0.4885	5.4584
5.5	-0.545	5.4584
6.0	-0.5921	5.4584
6.5	-0.6242	5.4584
7.0	-0.6409	5.4584
7.5	-0.6467	5.4584
8.0	-0.6457	5.4584
8.5	-0.6377	5.4583
9.0	-0.6208	5.4582